MMsINC Database Search


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MMsINC code: MMs01989773

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄

SMILES:

Clc1ccccc1C(=O)N1CCN(CC1)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C19H17ClN2O4/c20-16-8-4-3-7-15(16)18(24)22-11-9-21(10-12-22)17(23)13-5-1-2-6-14(13)19(25)26/h1-8H,9-12H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.523 kcal/mol

Physical Properties
Molecular Weight: 372.808 g/mol	logS: -4.11203	SlogP: 2.6364	Reactive groups: 0

Topological Properties
Globularity: 0.144575	Sterimol/B1: 2.53548	Sterimol/B2: 2.66657	Sterimol/B3: 5.764
Sterimol/B4: 7.33964	Sterimol/L: 14.4232

Surface and Volume Properties
Accessible surface: 576.845	Positive charged surface: 326.745	Negative charged surface: 250.1	Volume: 330.25
Hydrophobic surface: 449.252	Hydrophilic surface: 127.593

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01989774
IFLAB-ZINC02456555